Materials Data on BaV2(AsO5)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1688945· OSTI ID:1688945

BaV2(AsO5)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.91 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–3.30 Å. There are four inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.22 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.23 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.22 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five AsO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of V–O bond distances ranging from 1.64–2.22 Å. There are four inequivalent As4+ sites. In the first As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the second As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the third As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fourth As4+ site, As4+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one As4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V5+ and one As4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one As4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one V5+, and one As4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one V5+, and one As4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one As4+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1688945
• Report Number(s): mp-1227827
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ba-O-V
BaV2(AsO5)2
crystal structure